ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

C20H26FN3O3 — CID 166604376

IUPACethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)(C)C)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C20H26FN3O3/c1-5-27-19(26)14-12-24(20(2,3)4)16-11-17(23-8-6-22-7-9-23)15(21)10-13(16)18(14)25/h10-12,22H,5-9H2,1-4H3
InChIKeyBFCQLKUPCIIRAX-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.48
Rot. Bonds3

About ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (PubChem CID 166604376) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
PubChem CID166604376
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Nameethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)(C)C)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C20H26FN3O3/c1-5-27-19(26)14-12-24(20(2,3)4)16-11-17(23-8-6-22-7-9-23)15(21)10-13(16)18(14)25/h10-12,22H,5-9H2,1-4H3
InChIKeyBFCQLKUPCIIRAX-UHFFFAOYSA-N
XLogP2.48
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446
1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 22160624
ethyl 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10472868
1-amino-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13387904
nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 86588306
(3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131698966
ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
CID 144699505
N-(cyclopropylmethyl)-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167777571
benzyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 58277080
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (CID 166604376) is ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is CCOC(=O)c1cn(C(C)(C)C)c2cc(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The InChIKey is BFCQLKUPCIIRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-5-27-19(26)14-12-24(20(2,3)4)16-11-17(23-8-6-22-7-9-23)15(21)10-13(16)18(14)25/h10-12,22H,5-9H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is sourced from PubChem (CID 166604376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).